[(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(quinolin-6-ylmethyl)piperidin-3-yl]methanol

• ChemBase ID: 452529
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C[C@H](C[C@@H](C1)CO)CN(CCOC)C)Cc1cc2c(nccc2)cc1
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@H](C1)CO)Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C21H31N3O2/c1-23(8-9-26-2)12-18-10-19(16-25)15-24(14-18)13-17-5-6-21-20(11-17)4-3-7-22-21/h3-7,11,18-19,25H,8-10,12-16H2,1-2H3/t18-,19+/m1/s1
• InChIKey: QIDQPCVTONNJGT-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(quinolin-6-ylmethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(quinolin-6-ylmethyl)piperidin-3-yl]methanol
• Synonyms: [(3S*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(quinolin-6-ylmethyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.0008907
• LogD (pH = 7.4): -1.2794898
• Log P: 1.5241363
• Molar Refractivity: 106.0373 cm^3
• Polarizability: 42.711536 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -2.13
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 8